1H-indazole

• ChemBase ID: 70213
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: [nH]1ncc2ccccc12
• Canonical SMILES: c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
• InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole
• IUPAC Traditional name: indazole
• Synonyms: 1H-Benzopyrazole; 1H-Indazole; 1,2-Benzodiazole; 1H-Indazole 97+%; 1,2-Benzopyrazole; Indazole; BENZOPYRAZOLE; Indazole; 1H-Indazole; 1H-吲唑; 1,2-二氮杂茚; 1,2-苯并吡唑; 吲唑

Database IDs

• CAS Number: 271-44-3
• EC Number: 205-978-4
• MDL Number: MFCD00005691
• Beilstein Number: 109676
• Merck Index: 144936
• PubChem SID: 162035936; 24895976
• PubChem CID: 9221
• CHEBI ID: 36670
• CHEMBL: 86795
• Chemspider ID: 8866
• Wikipedia Title: Indazole

CALCULATED PROPERTIES

• Acid pKa: 12.148717
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2962874
• LogD (pH = 7.4): 1.2962999
• Log P: 1.2963077
• Molar Refractivity: 36.0731 cm^3
• Polarizability: 14.698444 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 145-148°C; 146-149°C; 147 - 149°C; 147-149 °C
• Boiling Point: 270 °C; 270 °C/743 mmHg(lit.); 270°C
• Partition Coefficient: 1.935
• Hydrophobicity(logP): 1.625

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: NK7745000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C7H6N2

DETAILS

MP Biomedicals - 05201621

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I2401

Packaging
1, 5 g in glass bottle